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ID | Project | Category | View Status | Date Submitted | Last Update | ||||
0000097 | Rosetta | [All Projects] Bad Coding | public | 2012-09-06 12:41 | 2017-08-07 20:02 | ||||
Reporter | smlewis | ||||||||
Assigned To | amw579 | ||||||||
Priority | low | Severity | minor | Reproducibility | always | ||||
Status | closed | Resolution | won't fix | ||||||
Platform | OS | OS Version | |||||||
Product Version | |||||||||
Fixed in Version | |||||||||
Summary | 0000097: Lysine (LYS.params and derivatives) has ridiculous starting conformation; may be true for other residues as well | ||||||||
Description | Instantiating a lysine residue from the params file results in a ridiculous eclipsed structure that looks more like a 5-membered ring, where the tip of the lysine overlays the backbone. Why not change the params file to have a more reasonable set of starting torsions (a common fully extended rotamer)? | ||||||||
Steps To Reproduce | Switch a centroid lysine to fullatom with SwitchToResidueTypeSet without repacking, or instantiate a lysine residue from scratch (like with make_pose_from_sequence) and dump to PDB | ||||||||
Additional Information | I bet this will cause test changes all over the place... | ||||||||
Tags | No tags attached. | ||||||||
Application(s) Affected | not an application | ||||||||
Command Line Used | not related to a command line | ||||||||
Developer Options | |||||||||
Fixed in SVN Version | n/a | ||||||||
Attached Files | |||||||||
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(0000094) Labonte (Developer) 2012-09-09 21:48 |
Yeah, they are all like that. The omega values are set to 0, for example. I've been bothered by this since I first joined Rosetta. But when I brought it up at the last MiniCON, some people indicated that someone had a good reason for not changing it. I'd love to change it, if everyone agrees with the idea. |
(0000144) Labonte (Developer) 2013-02-26 12:44 |
So, can I have permission on this one too? |
(0000147) smlewis (Administrator) 2013-02-28 14:51 edited on: 2013-02-28 14:52 |
It didn't get brought up at minicon...we should take it to the list and see if we can shake loose the reason we weren't supposed to change it, so we can note it here and close as unresolvable...or alternately fix it. |
(0000161) smlewis (Administrator) 2013-03-07 09:26 |
Discussion on the list came to no consensus. Arguments in favor of the change: -do not knowingly place nonsense rotamers that clash with their own backbone, --this confuses new/casual users --it's ugly --it's wrong, in the sense of we know those rotamers cannot ever be right Arguments against: -Obviously bad rotamers signal that the structure hasn't been properly repacked and needs to be --Non-obviously bad rotamers will fail to signal so clearly that something was forgotten --New users are upset by bad rotamers but respond with packing; not-so-bad rotamers might not be noticed and might go unrepacked I think we are on track to close this as unresolvable. |
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Date Modified | Username | Field | Change |
2012-09-06 12:41 | smlewis | New Issue | |
2012-09-09 21:48 | Labonte | Note Added: 0000094 | |
2012-09-09 21:49 | Labonte | Assigned To | => Labonte |
2012-09-09 21:49 | Labonte | Status | new => confirmed |
2012-09-09 21:51 | Labonte | Assigned To | Labonte => |
2013-02-26 12:44 | Labonte | Note Added: 0000144 | |
2013-02-28 14:51 | smlewis | Note Added: 0000147 | |
2013-02-28 14:52 | smlewis | Note Edited: 0000147 | View Revisions |
2013-03-07 09:26 | smlewis | Note Added: 0000161 | |
2017-08-07 20:02 | amw579 | Fixed in SVN Version | => n/a |
2017-08-07 20:02 | amw579 | Status | confirmed => closed |
2017-08-07 20:02 | amw579 | Assigned To | => amw579 |
2017-08-07 20:02 | amw579 | Resolution | open => won't fix |
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